6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H22N4O4 — CID 136707228

IUPAC6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1cc2c(cc1CN1CCc3nc(-c4cccnc4)[nH]c(=O)c3C1)OCO2
InChIInChI=1S/C22H22N4O4/c1-2-28-18-9-20-19(29-13-30-20)8-15(18)11-26-7-5-17-16(12-26)22(27)25-21(24-17)14-4-3-6-23-10-14/h3-4,6,8-10H,2,5,7,11-13H2,1H3,(H,24,25,27)
InChIKeyJCOLUHYOUUSMTL-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.52
Rot. Bonds5

About 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136707228) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136707228
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1cc2c(cc1CN1CCc3nc(-c4cccnc4)[nH]c(=O)c3C1)OCO2
InChIInChI=1S/C22H22N4O4/c1-2-28-18-9-20-19(29-13-30-20)8-15(18)11-26-7-5-17-16(12-26)22(27)25-21(24-17)14-4-3-6-23-10-14/h3-4,6,8-10H,2,5,7,11-13H2,1H3,(H,24,25,27)
InChIKeyJCOLUHYOUUSMTL-UHFFFAOYSA-N
XLogP2.52
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944567
6-[(2,5-dimethylthiophen-3-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707232
6-[(2-fluoro-4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917815
7-[(3,4-diethoxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865008
6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943527
6-[(2,6-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917335
6-[(2,3-dimethylphenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916755
6-[(5-ethylfuran-2-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861579
6-(naphthalen-1-ylmethyl)-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916495
6-[(2-bromophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917395
2-pyridin-3-yl-6-[(2,3,5,6-tetrafluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916575
6-[(5-chloro-2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946187

Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136707228) is 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCOc1cc2c(cc1CN1CCc3nc(-c4cccnc4)[nH]c(=O)c3C1)OCO2.
What is the InChIKey of 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JCOLUHYOUUSMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-2-28-18-9-20-19(29-13-30-20)8-15(18)11-26-7-5-17-16(12-26)22(27)25-21(24-17)14-4-3-6-23-10-14/h3-4,6,8-10H,2,5,7,11-13H2,1H3,(H,24,25,27).
What are the key properties of 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 406.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136707228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).